Gaussian 09 GINC-KIMIK2065 CBGUSER 000200807 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 188.1411999999999 0 1 AuxInfo=1/0/N:12,13,14,15,8,9,5,6,10,11,4,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:12.3,15.1/rA:41O1NNCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s2;s3s10;s8;s9;s3;s3;s4;s5;s5;s6;s6;s8;s8;s9;s9;s2;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18296.inp" -scrdir="/scratch/" chk=000200807.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200807 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 7 10 25 11 14 15 5 6 7 16 8 17 18 9 19 20 12 21 22 13 23 24 11 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.2221 1.395 1.4802 1.0114 1.4993 1.4938 1.4937 1.5378 1.5382 1.532 1.1244 1.5352 1.1057 1.109 1.5354 1.1085 1.1061 1.5262 1.1087 1.1086 1.5262 1.1093 1.1083 1.5456 1.1171 1.1122 1.1109 1.1101 1.0961 1.0956 1.0965 1.0966 1.0957 1.0958 1.0995 1.1022 1.1015 1.0998 1.1027 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 7 7 10 11 11 14 5 5 5 6 6 7 4 4 4 8 8 17 4 4 4 9 9 19 1 1 2 5 5 5 12 12 21 6 6 6 13 13 23 2 2 2 11 11 26 3 3 3 10 10 28 8 8 8 30 30 31 9 9 9 33 33 34 3 3 3 36 36 37 3 3 3 39 39 40 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 25 25 14 15 15 6 7 16 7 16 16 8 17 18 17 18 18 9 19 20 19 20 20 2 4 4 12 21 22 21 22 22 13 23 24 23 24 24 11 26 27 26 27 27 10 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 121.0939 121.5255 116.969 110.5895 110.9065 110.1453 111.2707 111.7369 108.3194 111.2768 108.337 105.6407 112.1205 110.8115 108.9148 110.005 109.4163 105.3351 112.0042 109.0684 110.7056 109.4604 109.8533 105.5356 120.7399 122.1489 117.0999 111.6038 109.8867 110.143 109.8354 109.8024 105.385 111.5857 110.0509 109.9714 109.7951 109.8817 105.3722 110.6943 109.1699 109.3509 110.1068 110.3828 107.0557 107.5644 113.6905 109.4174 109.9522 109.7259 106.4647 111.7214 111.8169 111.0176 107.461 107.2324 107.3492 110.9628 111.7913 111.7382 107.3082 107.2604 107.5413 115.01 108.8601 109.0281 108.1653 108.5833 106.8943 114.9481 109.3283 108.8017 107.8965 108.4579 107.1315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 10 10 25 25 7 7 7 25 25 25 14 14 14 15 15 15 11 11 11 15 15 15 11 11 11 14 14 14 6 6 6 7 7 7 16 16 16 5 5 5 7 7 7 16 16 16 5 5 6 6 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 2 2 2 26 26 26 27 27 27 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 1 4 1 4 11 26 27 11 26 27 10 28 29 10 28 29 36 37 38 36 37 38 39 40 41 39 40 41 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 1 2 1 2 1 2 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 28 29 3 28 29 3 28 29 -3.5678 177.6335 -175.9803 5.221 -95.9814 25.3764 142.1974 76.7636 -161.8786 -45.0576 156.586 -81.4256 37.4454 -80.9117 41.0767 159.9476 60.0827 -178.3905 -62.1172 -62.8631 58.6637 174.9371 -64.5084 56.9807 173.6712 58.2513 179.7404 -63.569 177.2845 -59.3788 56.0454 -57.6566 65.6801 -178.8956 58.3034 -178.3599 -62.9357 -174.7393 -53.4153 62.2815 59.9446 -178.7314 -63.0346 -55.7687 65.5553 -178.7479 120.2519 -60.9677 -114.6925 64.0879 2.6705 -178.5491 -177.4683 -55.3719 60.2984 58.7427 -179.1608 -63.4905 -56.5183 65.5782 -178.7515 177.9515 -59.9012 55.7495 56.8536 179.0009 -65.3484 -58.5884 63.559 179.2096 60.4458 -60.0441 -179.9052 -61.6802 177.8299 57.9687 -177.1254 62.3847 -57.4764 179.907 -60.3384 60.2485 57.6126 177.3672 -62.0459 -57.8394 61.9152 -177.4979 -173.0002 62.7179 -54.0571 66.1966 -58.0853 -174.8603 -51.7871 -176.069 67.156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 222 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 49848 LenC2= 9135 LenP2D= 28939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.00D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00260 0.00292 0.00298 0.00300 0.00350 0.00402 0.00418 0.00420 0.00455 0.00472 0.00600 0.01034 0.01712 0.01965 0.03208 0.03347 0.03506 0.03519 0.03524 0.03899 0.04179 0.04554 0.04665 0.04755 0.04771 0.04818 0.04860 0.05360 0.05386 0.05505 0.05511 0.05539 0.05545 0.05846 0.06821 0.06879 0.07187 0.07273 0.08332 0.08344 0.08545 0.08610 0.08809 0.09408 0.12201 0.12217 0.12307 0.12391 0.12527 0.12689 0.14748 0.15583 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16032 0.16062 0.16120 0.16161 0.17263 0.18394 0.18529 0.18944 0.21555 0.21677 0.21884 0.21926 0.22130 0.22961 0.23429 0.24932 0.25735 0.27787 0.28401 0.28779 0.28910 0.28970 0.29340 0.29627 0.29780 0.31082 0.31563 0.32315 0.32465 0.32492 0.32596 0.32649 0.32715 0.32725 0.32754 0.32757 0.32782 0.33012 0.33076 0.33258 0.33384 0.33420 0.33522 0.33588 0.33715 0.33761 0.34068 0.34120 0.34145 0.34154 0.34168 0.34220 0.34288 0.35052 0.45602 0.46367 0.80752 RFO step: Lambda=-2.19784283D-07. 1 2 3 0.00247446 0.00000374 0.00000000 0.00000233 0.00000142 0.00000142 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.40135 2.62358 2.77976 1.92990 2.79776 2.79261 2.79602 2.93868 2.94034 2.91184 2.09218 2.92042 2.10152 2.09681 2.92032 2.09727 2.10007 2.91701 2.09415 2.09412 2.91686 2.09298 2.09418 2.92733 2.08390 2.08795 2.11575 2.09311 2.09105 2.09162 2.08867 2.08870 2.09130 2.09144 2.11632 2.08819 2.08769 2.11520 2.08352 2.08742 2.13465 2.07344 2.07341 1.96252 1.97239 1.94600 1.94412 1.96032 1.89074 1.95007 1.89061 1.82170 1.99174 1.92331 1.88542 1.90774 1.90453 1.84519 1.99055 1.88673 1.91860 1.90488 1.90763 1.85007 2.12335 2.14053 2.01921 1.96490 1.90304 1.91157 1.91614 1.91362 1.85108 1.96374 1.91168 1.90409 1.91396 1.91636 1.85055 1.95581 1.85951 1.92109 1.92657 1.90376 1.89602 1.95226 1.96351 1.88252 1.89480 1.89725 1.87073 1.93963 1.93937 1.94345 1.87772 1.88065 1.88015 1.94278 1.94008 1.93904 1.88072 1.87999 1.87841 1.98059 1.91179 1.91691 1.88134 1.88636 1.88417 1.96968 1.93074 1.90931 1.88175 1.88906 1.88072 -0.02957 3.12638 -3.10806 0.04789 -1.66139 0.44740 2.50001 1.41710 -2.75729 -0.70468 2.77708 -1.36790 0.69159 -1.28405 0.85415 2.91364 1.12326 -3.05667 -0.99012 -1.11276 0.99050 3.05704 -1.11023 0.99969 3.06884 1.12049 -3.05277 -0.98363 3.08975 -1.03948 0.96845 -0.99081 1.16314 -3.11211 1.01205 -3.11718 -1.10925 -3.08188 -0.95995 1.05201 0.99305 3.11498 -1.15625 -1.00410 1.11783 3.12979 2.09593 -1.06017 -1.98784 1.13924 0.05144 -3.10467 -3.10567 -0.97472 1.04372 1.01517 -3.13707 -1.11863 -0.99495 1.13600 -3.12875 3.10294 -1.04671 0.97174 0.99107 3.12461 -1.14013 -1.02500 1.10853 3.12698 1.04215 -1.04822 3.13896 -1.08137 3.11144 1.01544 -3.10839 1.08443 -1.01157 -3.13940 -1.04265 1.04866 1.01154 3.10829 -1.08359 -1.01516 1.08159 -3.11028 -3.12141 0.98486 -1.04461 1.09224 -1.08467 -3.11414 -0.98970 3.11656 1.08710 -0.00009 0.00000 0.00005 -0.00001 -0.00001 -0.00003 -0.00007 0.00004 -0.00003 0.00004 -0.00001 0.00004 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00003 -0.00001 0.00006 -0.00002 -0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00006 -0.00003 -0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00006 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00004 0.00000 0.00001 -0.00004 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00003 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 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-0.00014 -0.00009 -0.00014 -0.00023 -0.00019 -0.00024 -0.00014 -0.00021 -0.00019 -0.00023 -0.00031 -0.00028 -0.00017 -0.00025 -0.00022 0.00010 0.00005 0.00013 0.00004 -0.00001 0.00007 0.00012 0.00007 0.00015 -0.00063 -0.00064 -0.00033 -0.00076 -0.00077 -0.00046 -0.00080 -0.00081 -0.00050 -0.00042 0.00005 0.00031 -0.00007 -0.00038 -0.00028 -0.00041 0.00010 -0.00009 -0.00001 -0.00006 0.00009 -0.00001 -0.00004 -0.00009 0.00004 0.00009 -0.00007 0.00004 0.00001 -0.00008 0.00005 0.00005 0.00014 0.00000 -0.00005 0.00003 -0.00008 0.00005 0.00003 0.00006 0.00006 0.00005 0.00003 -0.00007 0.00008 0.00007 -0.00005 0.00009 0.00011 -0.00032 0.00075 -0.00035 0.00053 0.00013 0.00024 -0.00019 0.00001 0.00004 0.00003 -0.00016 0.00030 0.00013 -0.00004 -0.00006 0.00013 -0.00027 0.00011 0.00006 -0.00004 -0.00005 -0.00001 0.00015 -0.00013 -0.00016 0.00030 -0.00013 0.00007 0.00011 -0.00001 -0.00003 -0.00005 -0.00010 0.00007 0.00008 0.00003 -0.00001 -0.00001 -0.00016 -0.00030 0.00047 -0.00017 -0.00023 0.00029 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0.00021 0.00014 0.00024 -0.00065 -0.00073 -0.00006 -0.00090 -0.00098 -0.00030 -0.00086 -0.00094 -0.00027 2.40094 2.62363 2.78007 1.92984 2.79737 2.79233 2.79562 2.93878 2.94025 2.91184 2.09212 2.92051 2.10152 2.09677 2.92023 2.09731 2.10015 2.91693 2.09419 2.09413 2.91678 2.09303 2.09423 2.92747 2.08390 2.08790 2.11578 2.09304 2.09111 2.09166 2.08874 2.08876 2.09134 2.09147 2.11625 2.08826 2.08777 2.11516 2.08360 2.08753 2.13433 2.07419 2.07306 1.96306 1.97252 1.94624 1.94393 1.96034 1.89078 1.95010 1.89045 1.82200 1.99187 1.92327 1.88536 1.90786 1.90425 1.84530 1.99061 1.88669 1.91856 1.90487 1.90778 1.84994 2.12319 2.14083 2.01908 1.96497 1.90314 1.91156 1.91611 1.91357 1.85098 1.96381 1.91176 1.90412 1.91395 1.91635 1.85039 1.95551 1.85999 1.92092 1.92634 1.90406 1.89595 1.95260 1.96378 1.88296 1.89411 1.89701 1.87059 1.93967 1.93943 1.94348 1.87774 1.88055 1.88009 1.94280 1.94011 1.93909 1.88063 1.87992 1.87844 1.98064 1.91191 1.91694 1.88137 1.88634 1.88394 1.96972 1.93066 1.90963 1.88163 1.88911 1.88050 -0.02898 3.12613 -3.10893 0.04617 -1.65668 0.45196 2.50467 1.42331 -2.75123 -0.69852 2.77574 -1.36971 0.69006 -1.28450 0.85324 2.91301 1.12316 -3.05661 -0.99025 -1.11368 0.98974 3.05610 -1.11134 0.99841 3.06742 1.12043 -3.05302 -0.98400 3.08722 -1.04179 0.96622 -0.99344 1.16074 -3.11444 1.00980 -3.11920 -1.11120 -3.08119 -0.95926 1.05250 0.99384 3.11577 -1.15566 -1.00358 1.11835 3.13011 2.09380 -1.06146 -1.99020 1.13773 0.04907 -3.10619 -3.10510 -0.97407 1.04430 1.01559 -3.13657 -1.11819 -0.99457 1.13646 -3.12836 3.10267 -1.04689 0.97142 0.99082 3.12445 -1.14043 -1.02517 1.10845 3.12676 1.04195 -1.04852 3.13868 -1.08174 3.11098 1.01500 -3.10859 1.08413 -1.01185 -3.13926 -1.04258 1.04883 1.01154 3.10822 -1.08355 -1.01494 1.08173 -3.11004 -3.12206 0.98413 -1.04466 1.09135 -1.08565 -3.11445 -0.99057 3.11562 1.08683 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000018 0.009117 0.002476 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.786456e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 7 10 25 11 14 15 5 6 7 16 8 17 18 9 19 20 12 21 22 13 23 24 11 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.2707 1.3883 1.471 1.0213 1.4805 1.4778 1.4796 1.5551 1.556 1.5409 1.1071 1.5454 1.1121 1.1096 1.5454 1.1098 1.1113 1.5436 1.1082 1.1082 1.5435 1.1076 1.1082 1.5491 1.1028 1.1049 1.1196 1.1076 1.1065 1.1068 1.1053 1.1053 1.1067 1.1067 1.1199 1.105 1.1048 1.1193 1.1025 1.1046 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 7 7 10 11 11 14 5 5 5 6 6 7 4 4 4 8 8 17 4 4 4 9 9 19 1 1 2 5 5 5 12 12 21 6 6 6 13 13 23 2 2 2 11 11 26 3 3 3 10 10 28 8 8 8 30 30 31 9 9 9 33 33 34 3 3 3 36 36 37 3 3 3 39 39 40 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 25 25 14 15 15 6 7 16 7 16 16 8 17 18 17 18 18 9 19 20 19 20 20 2 4 4 12 21 22 21 22 22 13 23 24 23 24 24 11 26 27 26 27 27 10 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 122.3064 118.7993 118.7978 112.4442 113.0097 111.4973 111.39 112.3183 108.3313 111.7306 108.3239 104.3759 114.1182 110.1978 108.0264 109.3053 109.1213 105.7218 114.0501 108.1016 109.9278 109.1416 109.2993 106.0013 121.6589 122.6435 115.6922 112.5802 109.036 109.525 109.7866 109.6422 106.0593 112.5141 109.5313 109.0962 109.6621 109.7993 106.0287 112.0598 106.5423 110.0705 110.3841 109.0776 108.6339 111.8565 112.501 107.8604 108.5642 108.7046 107.1849 111.1325 111.1177 111.3515 107.5852 107.7533 107.7246 111.3129 111.1582 111.0985 107.7571 107.7156 107.6247 113.4792 109.5376 109.831 107.7926 108.0806 107.9547 112.8543 110.6231 109.3955 107.8163 108.2354 107.7575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 10 10 25 25 7 7 7 25 25 25 14 14 14 15 15 15 11 11 11 15 15 15 11 11 11 14 14 14 6 6 6 7 7 7 16 16 16 5 5 5 7 7 7 16 16 16 5 5 6 6 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 2 2 2 26 26 26 27 27 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 1 4 1 4 11 26 27 11 26 27 10 28 29 10 28 29 36 37 38 36 37 38 39 40 41 39 40 41 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 1 2 1 2 1 2 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 28 29 3 28 29 3 28 -1.6943 179.1282 -178.0788 2.7437 -95.1906 25.6342 143.2401 81.1939 -157.9812 -40.3754 159.1151 -78.375 39.625 -73.5708 48.9391 166.9391 64.3581 -175.1343 -56.7298 -63.7563 56.7513 175.1558 -63.6113 57.2782 175.8314 64.1996 -174.9109 -56.3578 177.0298 -59.558 55.488 -56.769 66.6432 -178.3108 57.9864 -178.6014 -63.5554 -176.5785 -55.0009 60.276 56.8974 178.475 -66.2481 -57.5306 64.047 179.3239 120.0882 -60.7432 -113.8951 65.2734 2.947 -177.8844 -177.9416 -55.8474 59.8006 58.1649 -179.741 -64.093 -57.0063 65.0879 -179.2642 177.7853 -59.972 55.6765 56.7843 179.027 -65.3244 -58.7284 63.5143 179.1628 59.7108 -60.0585 179.8493 -61.9582 178.2725 58.1803 -178.0975 62.1332 -57.959 -179.8742 -59.7395 60.0839 57.957 178.0917 -62.0849 -58.1642 61.9705 -178.206 -178.8434 56.4284 -59.8516 62.581 -62.1471 -178.4271 -56.7059 178.566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.1411999999999 AuxInfo=1/0/N:12,13,14,15,8,9,5,6,10,11,4,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:12.3,15.1/rA:41O1NNCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s2;s3s10;s8;s9;s3;s3;s4;s5;s5;s6;s6;s8;s8;s9;s9;s2;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276477 0.000000 4.696664 3.774343 0.000000 2.415216 2.498048 6.067697 0.000000 3.488998 3.058127 6.275472 1.537792 0.000000 3.445992 3.077402 6.848687 1.538225 2.539135 0.000000 1.222111 1.394984 4.691320 1.532032 2.541054 2.534475 0.000000 3.586541 3.601894 6.049649 2.549443 1.535214 3.911518 3.013671 0.000000 3.519064 3.675921 7.236542 2.548189 3.908826 1.535370 3.025669 5.093593 0.000000 2.793480 1.480216 2.456682 3.884015 4.427632 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0.61762 0.79949 0.87527 0.94130 0.01870 0.13579 0.22639 1.17422 0.81433 0.72571 0.67753 0.92223 0.88495 0.91303 0.23351 0.15316 0.21545 1.17422 0.81433 0.72578 0.67696 0.90406 0.91010 0.90598 0.19567 0.20415 0.20251 1.17430 0.81431 0.73580 0.68139 0.86700 0.88761 0.92263 0.16268 0.17962 0.20533 1.17429 0.81431 0.73502 0.68985 0.94202 0.92611 0.81224 0.21964 0.20260 0.10919 0.50536 0.26960 0.51662 0.30561 0.51332 0.28330 0.51380 0.28555 0.51568 0.30054 0.51336 0.27932 0.51478 0.27161 0.51394 0.26205 0.51367 0.28270 0.50258 0.21114 0.50486 0.24752 0.50943 0.26002 0.51302 0.26897 0.51510 0.28831 0.51493 0.27207 0.51552 0.27416 0.51491 0.26310 0.51488 0.26314 0.51526 0.27380 0.51534 0.27287 0.51634 0.28462 0.51429 0.26138 0.51537 0.25721 0.51522 0.28340 0.51510 0.25346 0.51456 0.25953 -0.1936 -1.6450 -2.6856 3.1553 -87.6429 -96.9188 -99.5409 0.7620 -2.5610 -0.4175 7.0580 -2.2180 -4.8400 0.7620 -2.5610 -0.4175 -26.2025 4.0825 -12.6635 1.8636 -10.8855 17.1024 -5.9281 -5.1498 8.5411 -7.6400 -4567.1023 -2017.1106 -475.6972 -43.5438 43.4264 -22.8919 15.6004 63.7649 7.8929 -1143.3758 -877.0597 -410.7966 44.7815 13.7782 -6.7498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.1411999999999 AuxInfo=1/0/N:12,13,14,15,8,9,5,6,10,11,4,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:12.3,15.1/rA:41O1NNCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s2;s3s10;s8;s9;s3;s3;s4;s5;s5;s6;s6;s8;s8;s9;s9;s2;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322547 0.000000 4.695359 3.811746 0.000000 2.470122 2.481271 6.082460 0.000000 3.562682 3.057219 6.308825 1.555082 0.000000 3.512912 3.087681 6.894254 1.555960 2.569873 0.000000 1.270742 1.388341 4.697703 1.540882 2.571481 2.563334 0.000000 3.699437 3.628278 6.088542 2.602044 1.545419 3.969241 3.082240 0.000000 3.602833 3.686278 7.267350 2.601736 3.968141 1.545366 3.070978 5.199597 0.000000 2.846269 1.470987 2.509812 3.873770 4.431231 4.462205 2.504839 4.713551 4.779604 0.000000 3.622178 2.505008 1.480509 4.686141 4.830910 5.568956 3.399070 4.668437 6.115925 1.549077 0.000000 5.204765 4.818347 6.873157 3.972643 2.569636 5.137121 4.527974 1.543613 6.512339 5.820421 5.510751 0.000000 5.103107 4.881982 8.398193 3.972012 5.135684 2.568540 4.516010 6.511983 1.543536 5.898431 7.311849 7.697833 0.000000 5.910748 4.934602 1.477784 7.106806 7.059421 8.000213 5.842185 6.645195 8.540914 3.804433 2.458931 7.141960 9.675025 0.000000 4.621240 4.445176 1.479592 6.506599 6.959609 7.386668 5.008617 6.647582 7.528703 3.124157 2.468524 7.595397 8.727310 2.444499 0.000000 2.501822 3.352929 6.715749 1.107133 2.174167 2.174838 2.108833 2.819123 2.814937 4.610485 5.369900 4.241136 4.237175 7.759414 6.942872 0.000000 4.048742 2.836150 5.972585 2.202084 1.112078 2.817565 2.883248 2.182063 4.282400 4.156086 4.509121 2.798898 5.284638 6.639287 6.829860 3.101350 0.000000 4.446367 4.068778 7.411750 2.171954 1.109584 2.749704 3.510014 2.177821 4.186642 5.486463 5.932688 2.785881 5.166018 8.138700 8.064558 2.505513 1.771047 0.000000 4.411336 4.089126 7.894069 2.173891 2.747361 1.109828 3.505392 4.188775 2.178221 5.509139 6.521438 5.167127 2.783192 8.931679 8.420634 2.510847 3.086831 2.460442 0.000000 3.993653 2.858068 6.585339 2.198802 2.819126 1.111308 2.865643 4.280405 2.181366 4.177254 5.292483 5.285545 2.801622 7.635831 7.258401 3.098912 2.609975 3.098035 1.773894 0.000000 3.680452 4.244105 6.688834 2.811719 2.175669 4.238898 3.369936 1.108175 5.289156 5.302450 5.324502 2.183786 6.660979 7.311912 7.037063 2.575115 3.093756 2.534886 4.372727 4.795399 0.000000 3.207875 3.097974 5.054766 2.850046 2.181992 4.297610 2.729860 1.108162 5.382635 3.924035 3.680213 2.181918 6.769870 5.597173 5.588793 3.172379 2.539416 3.094290 4.764961 4.508555 1.770735 0.000000 3.092343 3.170192 6.460282 2.850496 4.299022 2.181576 2.717792 5.383526 1.107556 4.007685 5.439515 6.771688 2.181655 7.804369 6.638490 3.167654 4.517159 4.765060 3.094153 2.534748 5.530233 5.336993 0.000000 3.586337 4.294343 7.768389 2.810593 4.235060 2.176416 3.360774 5.288107 1.108190 5.362488 6.619261 6.659554 2.183893 9.054091 7.868783 2.569604 4.794874 4.364984 2.537794 3.093512 5.143007 5.530004 1.769907 0.000000 3.224048 1.021261 4.313648 2.596267 2.820478 2.922857 2.082439 3.635732 3.802536 2.157340 2.990722 4.610112 4.803927 5.269354 5.179185 3.643903 2.264847 3.737730 3.808594 2.384057 4.425835 3.290264 3.481906 4.562755 0.000000 2.432098 2.074507 2.796509 4.085789 4.922553 4.693259 2.577448 5.148368 4.701625 1.102751 2.192191 6.408360 5.877100 4.232439 2.850914 4.610479 4.861255 5.955587 5.775779 4.612035 5.535200 4.352417 3.799853 5.129394 2.976062 0.000000 3.793063 2.121346 2.731596 4.555023 5.105522 4.827504 3.335335 5.575352 5.058283 1.104893 2.176987 6.591107 5.940123 3.967073 3.510076 5.390940 4.653980 6.100653 5.877470 4.330210 6.245902 4.856078 4.238639 5.795995 2.438930 1.793173 0.000000 3.211472 2.725162 2.171208 4.423342 4.495036 5.563669 3.185386 4.028946 6.167762 2.181167 1.119608 4.904601 7.505347 2.912506 2.694594 4.935028 4.389215 5.595575 6.449838 5.483290 4.554018 2.955193 5.579569 6.506431 3.332514 2.532237 3.093610 0.000000 4.324862 2.749213 2.103481 4.848293 4.687752 5.661610 3.813442 4.561762 6.425787 2.174157 1.107629 5.145469 7.535235 2.538544 3.393597 5.659876 4.152041 5.741986 6.525930 5.232374 5.394300 3.659775 5.869034 7.026776 2.851171 3.094194 2.510816 1.792528 0.000000 5.860992 5.542372 7.910821 4.281435 2.836702 5.263717 5.142838 2.199721 6.677704 6.680729 6.514406 1.106538 7.750906 8.220333 8.628461 4.442604 3.161812 2.598234 5.056424 5.477234 2.551930 3.109216 7.104818 6.768534 5.253815 7.250810 7.413448 5.940906 6.140180 0.000000 5.572266 4.712644 6.574216 4.304374 2.839328 5.308235 4.742435 2.199762 6.749344 5.637805 5.243709 1.106839 7.841854 6.726958 7.483459 4.814445 2.613992 3.148392 5.398775 5.222213 3.110729 2.550821 6.951021 7.066599 4.329188 6.384112 6.274573 4.815014 4.675108 1.785939 0.000000 5.640454 5.481150 7.025453 4.795641 3.533054 6.086083 5.160949 2.201532 7.384072 6.308089 5.775952 1.105278 8.646709 7.145545 7.658795 4.936083 3.815347 3.803438 6.162850 6.284269 2.530401 2.526776 7.574986 7.451985 5.399691 6.834475 7.148958 5.030293 5.458164 1.786594 1.786512 0.000000 5.524339 5.552104 8.848713 4.794740 6.084319 3.531947 5.148530 7.383417 2.200988 6.399414 7.877402 8.646363 1.105293 10.196643 9.034562 4.930840 6.284876 6.160078 3.801362 3.816722 7.452383 7.573570 2.526122 2.529854 5.607067 6.215562 6.404383 8.085925 8.211747 8.730472 8.831434 9.553460 0.000000 5.772269 5.596300 9.257101 4.280490 5.260363 2.836020 5.132213 6.676747 2.200075 6.747404 8.084399 7.749665 1.106667 10.481210 9.633017 4.439545 5.470947 5.053242 2.595556 3.167611 6.770631 7.102649 3.109148 2.552589 5.421642 6.788886 6.843865 8.205986 8.232390 7.644018 7.938449 8.730226 1.786754 0.000000 5.473835 4.777325 8.177141 4.304216 5.309208 2.837840 4.729593 6.749810 2.199376 5.717223 7.138478 7.843510 1.106740 9.409449 8.645221 4.811266 5.223636 5.402670 3.144470 2.616777 7.068678 6.948541 2.550089 3.110532 4.537842 5.837998 5.571600 7.482366 7.256654 7.942565 7.831125 8.832726 1.786340 1.786413 0.000000 5.969017 5.271141 2.181004 7.190962 7.025448 8.257095 5.987810 6.373653 8.877867 4.309319 2.811970 6.769202 10.116620 1.119906 2.789582 7.742926 6.710539 8.087738 9.133193 7.998991 6.965388 5.303525 8.206964 9.291452 5.650103 4.677578 4.704500 2.831673 2.905432 7.871325 6.434759 6.610065 10.671614 10.866151 9.942751 0.000000 6.747100 5.846739 2.120646 8.092519 8.124880 8.932033 6.765652 7.730636 9.368050 4.590878 3.408393 8.241820 10.457169 1.105021 2.667872 8.730683 7.700871 9.210418 9.898616 8.549555 8.367456 6.672466 8.561103 9.886977 6.209300 4.887353 4.611376 3.898460 3.568242 9.322840 7.823552 8.218751 10.909225 11.315074 10.163144 1.797655 0.000000 6.301727 4.953925 2.124157 7.134258 6.924526 7.933741 6.009996 6.603221 8.606607 3.980864 2.690347 6.938963 9.655910 1.104759 3.400199 7.898077 6.351503 7.959259 8.812548 7.445054 7.399904 5.634891 7.941488 9.215738 5.071888 4.648354 3.985803 3.297109 2.300122 7.984693 6.368198 7.014251 10.256893 10.416318 9.294055 1.800733 1.787237 0.000000 4.549490 4.759249 2.174513 6.528246 6.901917 7.594900 5.084200 6.362508 7.802979 3.652384 2.808319 7.274495 9.116657 2.784100 1.119316 6.831916 6.902152 7.992366 8.574032 7.593117 6.635936 5.279916 6.987711 8.016306 5.545342 3.336108 4.280109 2.570874 3.726658 8.320865 7.276149 7.197296 9.450190 9.961216 9.143388 2.664367 3.109656 3.805883 0.000000 4.036290 4.088603 2.134004 6.075694 6.760566 6.840502 4.536951 6.618810 6.789110 2.788346 2.718016 7.738689 7.953174 3.404034 1.102549 6.461551 6.706093 7.840690 7.907472 6.774666 6.933580 5.631451 5.836688 7.097454 4.923529 2.175639 3.172613 2.969363 3.763041 8.709566 7.703331 7.905904 8.167793 8.899434 7.918904 3.815315 3.660530 4.236616 1.795458 0.000000 5.669213 5.446777 2.120115 7.578955 8.039128 8.396273 6.071579 7.731160 8.471231 4.054415 3.414100 8.630129 9.602700 2.662932 1.104617 8.024623 7.863152 9.145568 9.447897 8.220606 8.130276 6.663746 7.531936 8.832440 6.134827 3.775112 4.232424 3.738602 4.209695 9.677724 8.471777 8.659711 9.850980 10.548174 9.473253 3.103898 2.406940 3.656213 1.801902 1.782886 0.000000 0.6302644 0.2790475 0.2145406 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 198 198 198 198 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 49848 LenC2= 9121 LenP2D= 28852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.22D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 197 197 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -656.282405887135 -656.320701896955 -0.038296009820 -656.567836140717 -0.247134243762 -655.508405139341 1.059431001376 -656.584384842370 -1.075979703029 -656.700687524448 -0.116302682077 -656.701627730835 -0.000940206388 -656.701936838205 -0.000309107370 -656.701949636689 -0.000012798484 -656.701948844345 0.000000792344 -656.701948481526 0.000000362819 -656.701949114509 -0.000000632983 -656.701949158924 -0.000000044415 -656.701949186639 -0.000000027715 -656.701949187514 -0.000000000875 -656.701949187540 -0.000000000027 -656.701949187528 0.000000000012 -656.701949188 17 6.536241936366e+02 -3.646983307073e+03 1.276903126418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522836. IVT= 143468 IEndB= 143468 NGot= 402653184 MDV= 192312961 LenX= 192312961 LenY= 192271716 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.61530328e-02 -6.47210375e-01 -1.05657706e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017912826 0.017963942 0.064168710 -0.004511489 0.006133720 0.008669814 -0.004375069 -0.018816315 0.007901692 0.006193410 -0.003303634 0.001422328 0.001545461 -0.002606234 0.003495404 0.003063248 0.001346126 0.002430842 0.013340379 -0.013277942 -0.052453541 -0.001506947 -0.000265785 0.001572628 -0.001725103 0.002090906 0.001305440 0.006821823 0.001166349 0.000343137 -0.004257888 0.013069787 -0.006249252 -0.002960566 -0.005214726 0.002955550 0.002025265 0.006075578 0.001725927 0.001520683 0.014610283 -0.007017218 0.003295041 0.012392361 -0.010399927 -0.006072708 0.001982565 -0.008401286 -0.002432086 0.000408947 -0.002746555 0.000450727 -0.000063361 0.000854497 0.000993395 -0.000480596 0.000926081 -0.002013570 0.001039701 -0.001899835 0.001156444 0.000697472 -0.000776904 0.000241316 0.000384333 -0.000977355 0.000409151 -0.000950745 -0.001013982 0.000234656 -0.001540206 -0.000391896 0.005274729 -0.002954482 -0.006639585 0.004332332 -0.006606422 -0.007039342 -0.001502749 -0.005247985 0.002197798 -0.000412338 -0.000555002 0.003654638 -0.001625327 0.003312928 -0.000150793 0.006433561 -0.002048191 -0.000769889 -0.003023165 0.001101967 -0.006502924 -0.003478560 -0.004371823 0.003117210 0.001654341 0.005699944 0.002206362 0.005801948 -0.004008946 -0.000933071 -0.003358170 0.000720952 -0.006156401 0.000406134 -0.008199412 0.007053726 -0.002129278 0.000772643 0.000859941 0.001104192 -0.001490559 -0.001799390 -0.000618557 -0.009727645 0.004589614 -0.000057165 0.000093605 0.000800098 -0.002324671 0.000665899 0.000067709 0.064168710 0.009183654 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -656.710569648325 -656.710593564775 -0.000023916450 -656.710590897899 0.000002666876 -656.710593811772 -0.000002913873 -656.710593904776 -0.000000093004 -656.710593906243 -0.000000001467 -656.710593906291 -0.000000000048 -656.710593906281 0.000000000010 -656.710593906 8 6.532249536678e+02 -3.631444960324e+03 1.269332503996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522836. IVT= 143468 IEndB= 143468 NGot= 402653184 MDV= 192312961 LenX= 192312961 LenY= 192271716 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.720185 -14.019534 -13.988206 -9.986782 -9.924934 -9.917466 -9.909038 -9.905393 -9.904709 -9.898691 -9.896664 -9.890080 -9.886987 -9.882445 -9.879711 -0.932814 -0.839846 -0.827100 -0.741066 -0.703162 -0.679676 -0.659874 -0.632442 -0.606584 -0.596327 -0.557760 -0.535602 -0.518393 -0.517893 -0.513694 -0.458709 -0.425861 -0.420491 -0.409481 -0.405295 -0.398131 -0.391965 -0.386532 -0.370126 -0.365782 -0.357474 -0.349928 -0.346705 -0.338654 -0.330633 -0.326165 -0.323750 -0.319761 -0.315864 -0.307231 -0.304552 -0.295220 -0.293174 -0.288063 -0.280831 -0.278206 -0.264902 -0.209643 -0.188405 -0.159033 -0.014360 0.042037 0.073341 0.083212 0.089962 0.093862 0.101362 0.106717 0.111844 0.116590 0.123660 0.129220 0.131045 0.135960 0.146538 0.150279 0.152726 0.153704 0.156990 0.158280 0.170806 0.174671 0.177796 0.179448 0.181838 0.184721 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6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.227785 -0.366791 -0.092698 -0.139944 -0.417117 -0.406580 0.142076 -0.346406 -0.355248 -0.384281 -0.339183 -0.714113 -0.713764 -0.630693 -0.625275 0.225032 0.177770 0.203383 0.200650 0.183780 0.207321 0.213608 0.224007 0.203637 0.286283 0.247629 0.230545 0.218016 0.196592 0.213001 0.210318 0.221991 0.221972 0.210936 0.211791 0.199044 0.224331 0.227430 0.201383 0.231443 0.225909 0.00000 -9.91747 -9.90904 -9.90539 -9.90471 -9.89869 -9.89666 -9.89008 -9.88699 -9.88245 -9.87971 -0.93281 -0.83985 -0.82710 -0.74107 -0.70316 -0.67968 -0.65987 -0.63244 -0.60658 -0.59633 -0.55776 -0.53560 -0.51839 -0.51789 -0.51369 -0.45871 -0.42586 -0.42049 -0.40948 -0.40529 -0.39813 -0.39196 -0.38653 -0.37013 -0.36578 -0.35747 -0.34993 -0.34671 -0.33865 -0.33063 -0.32616 -0.32375 -0.31976 -0.31586 -0.30723 -0.30455 -0.29522 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.72019 -14.01953 -13.98821 -9.98678 -9.92493 -9.91747 -9.90904 -9.90539 -9.90471 -9.89869 -9.89666 -9.89008 -9.88699 -9.88245 -9.87971 -0.93281 -0.83985 -0.82710 -0.74107 -0.70316 -0.67968 -0.65987 -0.63244 -0.60658 -0.59633 -0.55776 -0.53560 -0.51839 -0.51789 -0.51369 -0.45871 -0.42586 -0.42049 -0.40948 -0.40529 -0.39813 -0.39196 -0.38653 -0.37013 -0.36578 -0.35747 -0.34993 -0.34671 -0.33865 -0.33063 -0.32616 -0.32375 -0.31976 -0.31586 -0.30723 -0.30455 -0.29522 -0.29317 -0.28806 -0.28083 -0.27821 -0.26490 -0.20964 -0.18840 -0.15903 -0.01436 0.04204 0.07334 0.08321 0.08996 0.09386 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5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13251 0.85919 0.97133 0.85809 1.24851 1.06515 1.06594 0.42304 0.38455 0.25868 1.15916 0.83116 0.82296 0.70719 0.99579 1.13386 0.98032 0.18559 0.41743 0.11661 1.15939 0.83096 0.83247 0.72610 0.88992 1.08006 1.03920 0.06535 0.26943 0.19348 1.17431 0.81400 0.72137 0.61534 0.85490 0.85927 0.91550 0.05749 0.01640 0.13633 1.17433 0.81418 0.72355 0.63543 0.90647 0.85883 0.88077 0.18645 0.07169 0.14448 1.17433 0.81418 0.72392 0.63412 0.89209 0.87433 0.87915 0.17514 0.07518 0.14594 1.17458 0.81399 0.78785 0.29786 0.87322 0.75856 0.83552 0.10656 0.15954 0.04229 1.17429 0.81426 0.72314 0.61606 0.90646 0.85804 0.89183 0.17070 0.04150 0.14986 1.17429 0.81427 0.72322 0.61630 0.90343 0.86082 0.89269 0.13876 0.08482 0.14368 1.17431 0.81423 0.73320 0.62612 0.77219 0.88879 0.97652 0.03038 0.13165 0.24027 1.17438 0.81419 0.73567 0.61073 0.80214 0.87584 0.94113 0.01001 0.13923 0.21891 1.17426 0.81436 0.72435 0.68844 0.91660 0.87753 0.90580 0.23075 0.15442 0.21282 1.17426 0.81435 0.72434 0.68834 0.89588 0.90433 0.89964 0.19222 0.20398 0.20220 1.17431 0.81433 0.73479 0.68293 0.86359 0.88130 0.92569 0.15638 0.17555 0.20748 1.17429 0.81434 0.73394 0.69222 0.94335 0.91624 0.81583 0.21640 0.19577 0.11176 0.51139 0.25751 0.51427 0.31557 0.51286 0.28631 0.51301 0.28807 0.51383 0.31149 0.51330 0.28091 0.51422 0.27358 0.51418 0.26572 0.51334 0.28251 0.49793 0.21152 0.51009 0.23854 0.51259 0.25992 0.50989 0.28184 0.51650 0.28929 0.51082 0.28002 0.51106 0.28271 0.51102 0.26892 0.51103 0.26889 0.51092 0.28142 0.51105 0.28174 0.50905 0.30122 0.51319 0.26414 0.51413 0.26243 0.50814 0.29813 0.51506 0.25348 0.51335 0.26733 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.266995 -0.350085 -0.086371 -0.164911 -0.396186 -0.388378 0.150019 -0.346137 -0.352278 -0.387659 -0.322228 -0.699320 -0.699555 -0.616341 -0.614142 0.231098 0.170160 0.200827 0.198919 0.174682 0.205794 0.212202 0.220102 0.204148 0.290548 0.251372 0.227488 0.208269 0.194202 0.209167 0.206226 0.220056 0.220082 0.207664 0.207211 0.189727 0.222670 0.223444 0.193732 0.231460 0.219317 0.00000 3.00708699e-02 -5.80978098e-01 -1.18820675e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0764 -1.4767 -3.0201 3.3627 -87.6664 -96.3897 -100.5655 0.4117 -2.1761 -0.7369 7.2075 -1.5158 -5.6916 0.4117 -2.1761 -0.7369 -21.9537 4.6398 -16.0900 2.5457 -8.3791 16.5631 -4.0627 -5.5117 7.9381 -8.0732 -4593.1703 -2082.8093 -478.6119 -48.3910 47.5693 -22.3013 4.5396 66.4987 -1.8752 -1157.5234 -888.2604 -424.8641 43.7490 14.9339 -5.2224 0 -656.7105939 6.183E-9 2.917E-5 5.3585655,-1.126973,-4.2315925,0.3061249,-1.6178852,-0.5478521 C01 [X(C12H26N2O1)] 0.0300709 -0.5809781 -1.1882067 @ -0.000009301 -0.000020727 -0.000100312 0.000058049 -0.000077925 -0.000029971 0.000007000 -0.000110958 0.000065101 0.000034193 0.000009130 -0.000016975 -0.000005287 -0.000006451 -0.000023896 -0.000012195 0.000007740 0.000028625 -0.000030234 0.000054475 0.000125447 0.000016625 -0.000045200 0.000013763 0.000011547 -0.000008060 -0.000022944 0.000005926 0.000034939 0.000012744 -0.000068910 0.000049554 -0.000013749 0.000000274 0.000022584 0.000022334 -0.000017943 -0.000008409 0.000009991 0.000006849 0.000066349 0.000011493 -0.000013475 -0.000002388 -0.000098120 0.000014074 0.000006533 -0.000012678 -0.000004143 0.000012296 -0.000008671 -0.000017802 0.000008487 0.000016586 -0.000003200 -0.000008638 0.000001129 -0.000013786 -0.000008683 -0.000018393 -0.000000589 -0.000002610 0.000014378 0.000005856 -0.000004191 -0.000002365 -0.000002858 0.000000784 -0.000004852 0.000003743 0.000006611 0.000008272 0.000002370 0.000054384 -0.000012233 -0.000026184 0.000020705 -0.000003221 0.000001643 -0.000042997 -0.000010915 0.000032853 0.000000368 0.000009365 0.000030178 0.000021307 0.000024357 0.000017572 -0.000008517 0.000003771 -0.000007732 -0.000001544 -0.000010401 -0.000006693 -0.000012271 0.000017124 0.000002776 0.000016353 -0.000000925 0.000016405 -0.000007500 -0.000007284 -0.000008764 0.000002140 -0.000022294 0.000003698 -0.000013324 0.000014239 -0.000019357 -0.000005870 -0.000004636 -0.000006279 0.000005917 0.000006596 0.000006641 -0.000020552 0.000012026 0.000004888 -0.000003685 -0.000007302 -0.000008430 0.000019842 0.000014795 188.1411999999999 AuxInfo=1/0/N:12,13,14,15,8,9,5,6,10,11,4,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:12.3,15.1/rA:41O1NNCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s2;s3s10;s8;s9;s3;s3;s4;s5;s5;s6;s6;s8;s8;s9;s9;s2;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000200807 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C12H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:12,13,14,15,8,9,5,6,10,11,4,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:12.3,15.1/rA:41O1NNCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s2;s3s10;s8;s9;s3;s3;s4;s5;s5;s6;s6;s8;s8;s9;s9;s2;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18925.inp" -scrdir="/scratch/" chk=000200807-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000200807 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000033 0.058503 0.019554 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.712228e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1052.1769116899 202 464 202 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.1411999999999 AuxInfo=1/0/N:12,13,14,15,8,9,5,6,10,11,4,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:12.3,15.1/rA:41O1NNCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s2;s3s10;s8;s9;s3;s3;s4;s5;s5;s6;s6;s8;s8;s9;s9;s2;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322547 0.000000 4.695359 3.811745 0.000000 2.470122 2.481271 6.082460 0.000000 3.562682 3.057219 6.308825 1.555082 0.000000 3.512913 3.087681 6.894254 1.555961 2.569873 0.000000 1.270742 1.388341 4.697703 1.540881 2.571481 2.563334 0.000000 3.699437 3.628278 6.088542 2.602043 1.545419 3.969242 3.082240 0.000000 3.602834 3.686278 7.267350 2.601736 3.968141 1.545366 3.070979 5.199597 0.000000 2.846269 1.470987 2.509811 3.873770 4.431231 4.462205 2.504840 4.713551 4.779605 0.000000 3.622177 2.505007 1.480509 4.686140 4.830910 5.568956 3.399070 4.668437 6.115925 1.549076 0.000000 5.204765 4.818346 6.873157 3.972643 2.569637 5.137122 4.527974 1.543613 6.512340 5.820421 5.510751 0.000000 5.103108 4.881982 8.398193 3.972012 5.135684 2.568540 4.516010 6.511983 1.543536 5.898432 7.311848 7.697833 0.000000 5.910747 4.934601 1.477784 7.106805 7.059421 8.000214 5.842185 6.645195 8.540914 3.804433 2.458931 7.141960 9.675024 0.000000 4.621240 4.445176 1.479593 6.506599 6.959610 7.386669 5.008617 6.647583 7.528703 3.124158 2.468525 7.595397 8.727310 2.444499 0.000000 2.501823 3.352928 6.715749 1.107132 2.174167 2.174838 2.108833 2.819122 2.814938 4.610485 5.369900 4.241136 4.237175 7.759413 6.942872 0.000000 4.048742 2.836150 5.972585 2.202084 1.112078 2.817565 2.883247 2.182063 4.282400 4.156086 4.509120 2.798898 5.284638 6.639286 6.829860 3.101350 0.000000 4.446367 4.068777 7.411749 2.171954 1.109583 2.749704 3.510014 2.177820 4.186642 5.486463 5.932688 2.785881 5.166019 8.138700 8.064558 2.505513 1.771048 0.000000 4.411336 4.089126 7.894069 2.173892 2.747361 1.109828 3.505391 4.188775 2.178221 5.509139 6.521438 5.167128 2.783192 8.931679 8.420634 2.510847 3.086831 2.460443 0.000000 3.993653 2.858068 6.585339 2.198803 2.819126 1.111309 2.865643 4.280405 2.181366 4.177255 5.292483 5.285546 2.801621 7.635831 7.258401 3.098912 2.609976 3.098036 1.773894 0.000000 3.680453 4.244105 6.688833 2.811719 2.175670 4.238898 3.369936 1.108175 5.289157 5.302450 5.324502 2.183786 6.660979 7.311911 7.037063 2.575115 3.093756 2.534886 4.372728 4.795399 0.000000 3.207876 3.097975 5.054766 2.850046 2.181992 4.297611 2.729860 1.108162 5.382636 3.924035 3.680213 2.181917 6.769870 5.597172 5.588794 3.172379 2.539416 3.094289 4.764961 4.508556 1.770735 0.000000 3.092343 3.170192 6.460282 2.850496 4.299021 2.181576 2.717792 5.383526 1.107556 4.007686 5.439515 6.771688 2.181654 7.804370 6.638491 3.167654 4.517159 4.765060 3.094153 2.534748 5.530234 5.336994 0.000000 3.586337 4.294343 7.768389 2.810593 4.235060 2.176416 3.360774 5.288107 1.108190 5.362489 6.619261 6.659554 2.183894 9.054091 7.868784 2.569604 4.794875 4.364984 2.537794 3.093513 5.143007 5.530004 1.769907 0.000000 3.224048 1.021261 4.313647 2.596267 2.820478 2.922858 2.082440 3.635732 3.802537 2.157340 2.990721 4.610112 4.803927 5.269354 5.179186 3.643903 2.264846 3.737731 3.808594 2.384057 4.425835 3.290264 3.481906 4.562755 0.000000 2.432098 2.074507 2.796510 4.085788 4.922553 4.693259 2.577449 5.148368 4.701625 1.102751 2.192191 6.408360 5.877099 4.232439 2.850914 4.610478 4.861254 5.955587 5.775779 4.612035 5.535201 4.352418 3.799853 5.129394 2.976062 0.000000 3.793063 2.121346 2.731596 4.555022 5.105522 4.827504 3.335335 5.575352 5.058284 1.104893 2.176987 6.591107 5.940122 3.967073 3.510076 5.390940 4.653980 6.100653 5.877469 4.330209 6.245902 4.856078 4.238640 5.795995 2.438930 1.793173 0.000000 3.211472 2.725162 2.171208 4.423342 4.495036 5.563669 3.185386 4.028947 6.167763 2.181167 1.119608 4.904600 7.505347 2.912505 2.694595 4.935028 4.389215 5.595574 6.449838 5.483290 4.554018 2.955193 5.579570 6.506432 3.332515 2.532237 3.093611 0.000000 4.324861 2.749213 2.103481 4.848292 4.687751 5.661610 3.813442 4.561762 6.425787 2.174157 1.107629 5.145469 7.535234 2.538544 3.393598 5.659876 4.152040 5.741986 6.525930 5.232374 5.394299 3.659775 5.869035 7.026776 2.851170 3.094194 2.510816 1.792528 0.000000 5.860992 5.542372 7.910820 4.281435 2.836702 5.263718 5.142838 2.199721 6.677705 6.680728 6.514406 1.106538 7.750907 8.220332 8.628461 4.442603 3.161812 2.598233 5.056424 5.477235 2.551929 3.109216 7.104818 6.768534 5.253815 7.250810 7.413447 5.940906 6.140179 0.000000 5.572266 4.712644 6.574216 4.304374 2.839328 5.308236 4.742435 2.199762 6.749344 5.637804 5.243709 1.106839 7.841854 6.726958 7.483460 4.814444 2.613993 3.148392 5.398775 5.222214 3.110729 2.550821 6.951021 7.066599 4.329189 6.384113 6.274573 4.815014 4.675108 1.785938 0.000000 5.640455 5.481150 7.025453 4.795641 3.533054 6.086084 5.160949 2.201532 7.384073 6.308089 5.775952 1.105278 8.646710 7.145545 7.658796 4.936083 3.815347 3.803437 6.162850 6.284269 2.530400 2.526776 7.574986 7.451986 5.399691 6.834476 7.148958 5.030293 5.458164 1.786593 1.786511 0.000000 5.524339 5.552105 8.848713 4.794740 6.084319 3.531946 5.148530 7.383417 2.200988 6.399415 7.877401 8.646363 1.105293 10.196643 9.034562 4.930840 6.284876 6.160078 3.801362 3.816722 7.452383 7.573570 2.526122 2.529854 5.607067 6.215561 6.404383 8.085926 8.211746 8.730471 8.831434 9.553460 0.000000 5.772269 5.596301 9.257101 4.280490 5.260363 2.836019 5.132214 6.676747 2.200075 6.747405 8.084399 7.749665 1.106668 10.481210 9.633018 4.439545 5.470947 5.053242 2.595555 3.167611 6.770631 7.102649 3.109149 2.552590 5.421642 6.788887 6.843865 8.205987 8.232390 7.644017 7.938449 8.730226 1.786754 0.000000 5.473835 4.777326 8.177141 4.304217 5.309208 2.837840 4.729593 6.749810 2.199376 5.717224 7.138478 7.843511 1.106739 9.409449 8.645221 4.811266 5.223636 5.402671 3.144470 2.616777 7.068678 6.948542 2.550088 3.110533 4.537843 5.837998 5.571600 7.482367 7.256654 7.942565 7.831126 8.832726 1.786340 1.786413 0.000000 5.969017 5.271141 2.181003 7.190962 7.025449 8.257095 5.987810 6.373654 8.877868 4.309319 2.811971 6.769202 10.116620 1.119906 2.789582 7.742926 6.710539 8.087737 9.133193 7.998991 6.965389 5.303525 8.206965 9.291453 5.650103 4.677579 4.704500 2.831672 2.905433 7.871325 6.434760 6.610066 10.671614 10.866151 9.942752 0.000000 6.747099 5.846739 2.120646 8.092518 8.124880 8.932033 6.765652 7.730636 9.368051 4.590878 3.408393 8.241819 10.457169 1.105021 2.667871 8.730682 7.700870 9.210418 9.898616 8.549555 8.367455 6.672466 8.561103 9.886977 6.209300 4.887353 4.611375 3.898460 3.568242 9.322839 7.823553 8.218751 10.909225 11.315074 10.163144 1.797654 0.000000 6.301726 4.953924 2.124157 7.134257 6.924525 7.933741 6.009996 6.603221 8.606607 3.980863 2.690347 6.938962 9.655910 1.104759 3.400199 7.898077 6.351502 7.959258 8.812548 7.445054 7.399904 5.634891 7.941488 9.215738 5.071887 4.648353 3.985803 3.297108 2.300122 7.984692 6.368198 7.014251 10.256893 10.416318 9.294055 1.800733 1.787237 0.000000 4.549489 4.759249 2.174513 6.528245 6.901917 7.594900 5.084200 6.362508 7.802979 3.652383 2.808319 7.274495 9.116656 2.784101 1.119316 6.831915 6.902151 7.992365 8.574032 7.593116 6.635935 5.279916 6.987710 8.016306 5.545341 3.336108 4.280109 2.570874 3.726659 8.320865 7.276149 7.197297 9.450189 9.961216 9.143387 2.664367 3.109656 3.805883 0.000000 4.036290 4.088603 2.134005 6.075694 6.760567 6.840502 4.536951 6.618811 6.789110 2.788347 2.718017 7.738690 7.953174 3.404035 1.102549 6.461552 6.706093 7.840691 7.907472 6.774666 6.933580 5.631452 5.836689 7.097455 4.923530 2.175640 3.172613 2.969364 3.763041 8.709566 7.703332 7.905905 8.167793 8.899435 7.918904 3.815315 3.660530 4.236616 1.795458 0.000000 5.669212 5.446777 2.120115 7.578955 8.039128 8.396273 6.071579 7.731160 8.471232 4.054415 3.414100 8.630129 9.602699 2.662932 1.104616 8.024623 7.863152 9.145567 9.447896 8.220606 8.130276 6.663746 7.531937 8.832440 6.134827 3.775112 4.232424 3.738602 4.209695 9.677724 8.471777 8.659711 9.850980 10.548174 9.473253 3.103898 2.406940 3.656213 1.801902 1.782885 0.000000 C12H26N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.1411999999999 AuxInfo=1/0/N:12,13,14,15,8,9,5,6,10,11,4,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:12.3,15.1/rA:41O1NNCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s2;s3s10;s8;s9;s3;s3;s4;s5;s5;s6;s6;s8;s8;s9;s9;s2;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6302644 0.2790475 0.2145406 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 49848 LenC2= 9121 LenP2D= 28852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.22D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 197 197 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -656.300010361393 -656.434381027206 -0.134370665812 -656.516175960775 -0.081794933569 -655.870396518486 0.645779442288 -656.655533792085 -0.785137273599 -656.707514340885 -0.051980548800 -656.710246840145 -0.002732499260 -656.710394205680 -0.000147365535 -656.710411700605 -0.000017494925 -656.710573362676 -0.000161662071 -656.710572325420 0.000001037256 -656.710573705553 -0.000001380133 -656.710573699402 0.000000006151 -656.710573727417 -0.000000028015 -656.710573727741 -0.000000000324 -656.710573727757 -0.000000000016 -656.710573727757 0.000000000000 -656.710573728 17 6.532250188645e+02 -3.631445028877e+03 1.269332524595e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523180. IVT= 143812 IEndB= 143812 NGot= 402653184 MDV= 192312617 LenX= 192312617 LenY= 192271372 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214391201. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 8.52D-15 1.00D-09 XBig12= 1.58D+02 6.42D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 8.52D-15 1.00D-09 XBig12= 6.03D+01 2.42D+00. 123 vectors produced by pass 2 Test12= 8.52D-15 1.00D-09 XBig12= 4.03D-02 1.96D-02. 123 vectors produced by pass 3 Test12= 8.52D-15 1.00D-09 XBig12= 1.37D-05 3.27D-04. 47 vectors produced by pass 4 Test12= 8.52D-15 1.00D-09 XBig12= 4.78D-10 2.24D-06. 3 vectors produced by pass 5 Test12= 8.52D-15 1.00D-09 XBig12= 1.82D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 542 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.805 1.791 146.021 -0.761 -2.502 129.651 229.626 -8.599 207.221 -5.009 -6.224 250.296 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2367.800S Sat Nov 4 18:16:34 2017 -18.72019 -14.01953 -13.98820 -9.98679 -9.92494 -9.91747 -9.90904 -9.90539 -9.90471 -9.89869 -9.89666 -9.89008 -9.88699 -9.88244 -9.87971 -0.93282 -0.83985 -0.82710 -0.74107 -0.70316 -0.67968 -0.65987 -0.63244 -0.60658 -0.59633 -0.55776 -0.53560 -0.51839 -0.51789 -0.51369 -0.45871 -0.42586 -0.42049 -0.40948 -0.40529 -0.39813 -0.39196 -0.38653 -0.37013 -0.36578 -0.35747 -0.34993 -0.34670 -0.33865 -0.33063 -0.32616 -0.32375 -0.31976 -0.31586 -0.30723 -0.30455 -0.29522 -0.29317 -0.28806 -0.28083 -0.27821 -0.26490 -0.20964 -0.18841 -0.15903 -0.01436 0.04204 0.07334 0.08321 0.08996 0.09386 0.10136 0.10672 0.11184 0.11659 0.12366 0.12922 0.13104 0.13596 0.14653 0.15028 0.15273 0.15371 0.15699 0.15828 0.17080 0.17467 0.17780 0.17945 0.18184 0.18472 0.19061 0.19455 0.19594 0.20264 0.20443 0.20804 0.21143 0.21895 0.22961 0.23374 0.23919 0.24843 0.25264 0.25682 0.26023 0.26805 0.27328 0.27981 0.28559 0.29037 0.30176 0.31100 0.31349 0.32607 0.32975 0.33942 0.34312 0.35324 0.35670 0.36383 0.36967 0.37593 0.38718 0.39301 0.40814 0.41221 0.42014 0.42549 0.43936 0.44179 0.46104 0.48225 0.48896 0.50713 0.51679 0.54111 0.55290 0.56626 0.57227 0.57418 0.64320 0.67288 0.69677 0.71078 0.72051 0.75006 0.80544 0.82433 0.84055 0.84789 0.85484 0.87004 0.88449 0.90874 0.91962 0.93185 0.93871 0.96501 0.97500 1.00014 1.01086 1.02147 1.02721 1.03029 1.05332 1.05627 1.06950 1.08114 1.08563 1.09221 1.10139 1.10554 1.10979 1.13330 1.13839 1.15021 1.17388 1.17869 1.20485 1.22127 1.22724 1.23880 1.25623 1.28371 1.32137 1.37125 1.38076 1.44255 1.52173 1.55299 1.75077 22.43768 22.50603 22.55302 22.56483 22.57271 22.59692 22.61691 22.63735 22.64096 22.67120 22.67307 22.69663 31.50105 31.52523 41.58920 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.266958 -0.350095 -0.086359 -0.164819 -0.396144 -0.388424 0.149929 -0.346144 -0.352258 -0.387673 -0.322199 -0.699321 -0.699548 -0.616321 -0.614143 0.231069 0.170147 0.200814 0.198921 0.174689 0.205794 0.212202 0.220099 0.204137 0.290549 0.251383 0.227497 0.208274 0.194195 0.209165 0.206223 0.220057 0.220082 0.207662 0.207206 0.189718 0.222663 0.223438 0.193724 0.231456 0.219315 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N C C C C C C C C C C C C -0.266958 -0.059546 -0.086359 0.066249 -0.025183 -0.014814 0.149929 0.071851 0.071979 0.091207 0.080269 -0.063876 -0.064599 0.019497 0.030353 0.00000 -5.24034483e-02 5.72189795e-01 -1.19170828e+00 1.68804551e+02 1.79105110e+00 1.46020920e+02 -7.60761403e-01 -2.50199526e+00 1.29650602e+02 -9.2536 -2.8215 -0.0006 -0.0003 -0.0001 8.9334 12.3607 25.7331 29.5618 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2666 25.5366 29.5208 42.5276 58.1605 77.9751 83.9807 88.8995 97.1373 101.5032 178.9505 182.7533 216.4897 223.5304 233.0032 235.7702 244.9220 257.4496 283.6311 294.5867 342.8203 348.9265 378.2444 417.9148 462.7764 490.6074 523.8902 547.6735 609.4957 712.7697 741.7538 748.3479 762.1511 820.2431 845.6658 856.0559 873.6814 897.9888 912.2841 987.7216 1018.8233 1024.7294 1033.6847 1038.0304 1055.4481 1060.3096 1061.5398 1077.5242 1087.6978 1090.8619 1114.2432 1129.7696 1139.5291 1142.2270 1181.8582 1214.9059 1215.3806 1249.3251 1253.7758 1258.2882 1266.6974 1287.7736 1289.6687 1295.1768 1301.9319 1315.7165 1319.9613 1333.1342 1347.1138 1359.7999 1377.1138 1389.2824 1390.5367 1420.4735 1441.7069 1446.3472 1458.5582 1461.4135 1466.4925 1467.2893 1471.4623 1474.0551 1475.3496 1477.9540 1478.1260 1479.0254 1484.8274 1485.3367 1486.0480 1491.9474 1607.8379 2852.0238 2860.6855 2873.9847 2944.9421 2951.4319 2970.9550 2971.7263 2977.9262 2980.1528 2995.8149 2996.5080 3010.8806 3017.5150 3017.8142 3019.0386 3031.2295 3032.8380 3037.0661 3067.5460 3068.1865 3073.1688 3073.4615 3075.8245 3088.2762 3093.9810 3550.4216 3.1296 3.0780 3.8389 4.4408 3.2961 1.5942 1.8903 2.0041 2.8220 3.4681 2.7759 2.2573 1.7609 1.1116 1.1955 1.1316 1.4833 2.5384 2.9245 3.6676 2.6366 2.9728 2.9420 2.7144 2.6614 3.4848 3.4344 1.1947 2.4856 1.8551 1.2143 1.7219 1.3629 4.0882 2.0631 1.2895 2.1040 1.4085 1.6590 2.6908 2.6957 1.6405 1.6159 2.5262 2.3112 2.4217 1.8862 1.7380 2.3059 1.4527 2.1889 1.9209 1.8469 2.1163 1.8577 1.7045 1.4223 1.7105 1.2228 1.6380 2.3946 1.1599 1.1450 1.2753 1.1699 1.3349 1.3209 1.3715 1.5297 1.5155 1.3177 1.2146 1.2139 1.1432 1.1388 1.1290 1.0770 1.0570 1.0738 1.0682 1.0664 1.0900 1.0656 1.0427 1.0432 1.0793 1.0737 1.0977 1.0758 1.6310 6.3501 1.0589 1.0633 1.0601 1.0615 1.0601 1.0358 1.0358 1.0608 1.0606 1.0920 1.0966 1.0889 1.0680 1.0667 1.0908 1.1021 1.0741 1.0995 1.1010 1.1009 1.0991 1.0991 1.1010 1.1026 1.1007 1.0769 0.0002 0.0012 0.0020 0.0047 0.0066 0.0057 0.0079 0.0093 0.0157 0.0211 0.0524 0.0444 0.0486 0.0327 0.0382 0.0371 0.0524 0.0991 0.1386 0.1875 0.1826 0.2132 0.2480 0.2793 0.3358 0.4942 0.5554 0.2111 0.5440 0.5553 0.3936 0.5682 0.4664 1.6206 0.8693 0.5568 0.9463 0.6692 0.8135 1.5467 1.6486 1.0150 1.0173 1.6038 1.5169 1.6041 1.2523 1.1889 1.6073 1.0185 1.6012 1.4446 1.4130 1.6268 1.5288 1.4822 1.2379 1.5729 1.1325 1.5280 2.2638 1.1333 1.1221 1.2604 1.1683 1.3615 1.3560 1.4362 1.6356 1.6510 1.4724 1.3812 1.3830 1.3591 1.3946 1.3915 1.3499 1.3300 1.3606 1.3550 1.3604 1.3954 1.3666 1.3420 1.3429 1.3911 1.3948 1.4269 1.3998 2.1390 9.6720 5.0748 5.1266 5.1590 5.4241 5.4409 5.3866 5.3893 5.5425 5.5500 5.7744 5.8016 5.8161 5.7295 5.7235 5.8580 5.9663 5.8210 5.9751 6.1040 6.1063 6.1157 6.1171 6.1373 6.1960 6.2082 7.9983 0.9614 0.6881 0.8875 6.7598 1.8188 0.0046 0.1582 0.9736 1.4049 2.6284 0.5936 0.5235 0.3804 0.3854 0.0569 0.0171 0.8581 0.2650 5.3428 2.4125 5.7569 3.6906 7.8538 2.5870 11.6377 9.9361 5.7011 117.1184 4.4819 2.9258 11.0822 0.6795 7.4463 12.2654 2.5941 0.1671 4.0898 0.2351 3.8930 4.4866 17.2879 0.5826 22.4366 6.7232 2.2687 30.6955 9.5433 7.7751 0.2374 7.5821 4.1208 11.3784 6.4542 6.5381 22.9398 22.3736 0.4396 3.5425 3.1094 44.9738 2.6780 1.0993 1.0909 2.5205 2.1145 0.1194 5.5432 7.5099 0.0653 0.1649 7.9654 11.5832 12.0518 3.1954 0.6755 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